(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C21H26ClNO3 — CID 97229876

IUPAC(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1cc(CN[C@@H]2CCCOc3c(Cl)cccc32)ccc1OC(C)C
InChIInChI=1S/C21H26ClNO3/c1-14(2)26-19-10-9-15(12-20(19)24-3)13-23-18-8-5-11-25-21-16(18)6-4-7-17(21)22/h4,6-7,9-10,12,14,18,23H,5,8,11,13H2,1-3H3/t18-/m1/s1
InChIKeyDUVZRECTMHQMGI-GOSISDBHSA-N
MW375.90 g/mol
LogP5.14
Rot. Bonds6

About (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 97229876) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID97229876
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1cc(CN[C@@H]2CCCOc3c(Cl)cccc32)ccc1OC(C)C
InChIInChI=1S/C21H26ClNO3/c1-14(2)26-19-10-9-15(12-20(19)24-3)13-23-18-8-5-11-25-21-16(18)6-4-7-17(21)22/h4,6-7,9-10,12,14,18,23H,5,8,11,13H2,1-3H3/t18-/m1/s1
InChIKeyDUVZRECTMHQMGI-GOSISDBHSA-N
XLogP5.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 47627967
4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 49249118
8-chloro-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461632
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75445679
1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 55630003
9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768778
(4S)-8-chloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 95183007
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methyloxan-4-amine
CID 103887921
N-benzyl-8-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 82461734
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 61019678
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270

Frequently Asked Questions

What is the IUPAC name of (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 97229876) is (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1cc(CN[C@@H]2CCCOc3c(Cl)cccc32)ccc1OC(C)C.
What is the InChIKey of (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DUVZRECTMHQMGI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-14(2)26-19-10-9-15(12-20(19)24-3)13-23-18-8-5-11-25-21-16(18)6-4-7-17(21)22/h4,6-7,9-10,12,14,18,23H,5,8,11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 375.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 97229876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).